6-chloro-3-ethynylpyridazin-4-amine

C6H4ClN3 — CID 177339092

IUPAC6-chloro-3-ethynylpyridazin-4-amine
SMILESC#Cc1nnc(Cl)cc1N
InChIInChI=1S/C6H4ClN3/c1-2-5-4(8)3-6(7)10-9-5/h1,3H,(H2,8,10)
InChIKeyJMHVUIRRUDXPTA-UHFFFAOYSA-N
MW153.57 g/mol
LogP0.69
Rot. Bonds

About 6-chloro-3-ethynylpyridazin-4-amine

6-chloro-3-ethynylpyridazin-4-amine (PubChem CID 177339092) has the molecular formula C6H4ClN3 and a molecular weight of 153.57 g/mol. Its IUPAC name is 6-chloro-3-ethynylpyridazin-4-amine.

Molecular Properties

Compound Name6-chloro-3-ethynylpyridazin-4-amine
PubChem CID177339092
Molecular FormulaC6H4ClN3
Molecular Weight153.57 g/mol
Exact Mass153.01
IUPAC Name6-chloro-3-ethynylpyridazin-4-amine
SMILESC#Cc1nnc(Cl)cc1N
InChIInChI=1S/C6H4ClN3/c1-2-5-4(8)3-6(7)10-9-5/h1,3H,(H2,8,10)
InChIKeyJMHVUIRRUDXPTA-UHFFFAOYSA-N
XLogP0.69
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.57
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-ethynylpyridazin-4-amine?
The IUPAC name of 6-chloro-3-ethynylpyridazin-4-amine (CID 177339092) is 6-chloro-3-ethynylpyridazin-4-amine.
What is the SMILES notation for 6-chloro-3-ethynylpyridazin-4-amine?
The canonical SMILES for 6-chloro-3-ethynylpyridazin-4-amine is C#Cc1nnc(Cl)cc1N.
What is the InChIKey of 6-chloro-3-ethynylpyridazin-4-amine?
The InChIKey is JMHVUIRRUDXPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3/c1-2-5-4(8)3-6(7)10-9-5/h1,3H,(H2,8,10).
What are the key properties of 6-chloro-3-ethynylpyridazin-4-amine?
6-chloro-3-ethynylpyridazin-4-amine has a molecular weight of 153.57 g/mol, XLogP of 0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-ethynylpyridazin-4-amine is sourced from PubChem (CID 177339092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).